2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)

C84H108N12O6 — CID 158591715

About 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)

2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile) (PubChem CID 158591715) has the molecular formula C84H108N12O6 and a molecular weight of 1393.94 g/mol. Its IUPAC name is 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile).

Molecular Properties

• Compound Name: 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)
• PubChem CID: 158591715
• Molecular Formula: C84H108N12O6
• Molecular Weight: 1393.94 g/mol
• Exact Mass: 1392.93
• IUPAC Name: 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)
• SMILES: [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
• InChI: InChI=1S/3C28H36N4O2/c3*1-26(2)11-9-18(10-12-26)24-19(13-23(33)25-30-17-21(16-29)31-25)7-8-22(32-24)20-14-27(3,4)34-28(5,6)15-20/h3*7-9,17,20H,10-15H2,1-6H3,(H,30,31)/i2*9D,10D2,12D;9D,10D2,11D
• InChIKey: HUNFMOABMXMTML-OENYKCAZSA-N
• XLogP: 18.44
• TPSA: 274.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.94
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)?

The IUPAC name of 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile) (CID 158591715) is 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile).

What is the SMILES notation for 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)?

The canonical SMILES for 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile) is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].

What is the InChIKey of 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)?

The InChIKey is HUNFMOABMXMTML-OENYKCAZSA-N. The full InChI is InChI=1S/3C28H36N4O2/c3*1-26(2)11-9-18(10-12-26)24-19(13-23(33)25-30-17-21(16-29)31-25)7-8-22(32-24)20-14-27(3,4)34-28(5,6)15-20/h3*7-9,17,20H,10-15H2,1-6H3,(H,30,31)/i2*9D,10D2,12D;9D,10D2,11D.

What are the key properties of 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile)?

2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile) has a molecular weight of 1393.94 g/mol, XLogP of 18.44, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile) is sourced from PubChem (CID 158591715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).